Information card for entry 4507977

Structure parameters

• Chemical name: N,N'-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline)
• Formula: C22 H22 N4 O6
• Calculated formula: C22 H22 N4 O6
• SMILES: c1(N(=O)=O)c(NCCOc2cccc(c2)OCCNc2ccccc2N(=O)=O)cccc1
• Title of publication: Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy
• Authors of publication: Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3603
• a: 14.6336 ± 0.0002 Å
• b: 7.2215 ± 0.0001 Å
• c: 19.5363 ± 0.0002 Å
• α: 90°
• β: 105.275 ± 0.0001°
• γ: 90°
• Cell volume: 1991.59 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No